Changing EELS parameters


If you change something in the calculation of the material properties - such as atom positions, or the FMS radius - you need to rerun all or most of feff. If you only change an experimental parameter - i.e., most of the parameters in the EELS and MAGIC cards - then you do the following :

  1. Edit `feff.inp'
  2. Run module rdinp to update `eels.inp' (alternatively, you can edit `eels.inp' directly - but beware, this file is somewhat format-sensitive)
  3. Run module eels to calculate a new EELS spectrum.

Note: This does not work if the original EELS calculation excluded some of the 9 components of the cross section tensor (because aver=1 or cross=0 in the EELS card) and your new settings require them. If that is the case, then you will need to rerun feff starting from module mkgtr through eels.

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